N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C20H19F3N6O — CID 155126886

IUPACN-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F
InChIInChI=1S/C20H19F3N6O/c1-12(15-7-14(21)3-4-17(15)30-11-18(22)23)26-19-5-6-29-20(27-19)16(9-25-29)13-8-24-28(2)10-13/h3-10,12,18H,11H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyKPAKQPANQHIDII-GFCCVEGCSA-N
MW416.41 g/mol
LogP4.09
Rot. Bonds7

About N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155126886) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155126886
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC NameN-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F
InChIInChI=1S/C20H19F3N6O/c1-12(15-7-14(21)3-4-17(15)30-11-18(22)23)26-19-5-6-29-20(27-19)16(9-25-29)13-8-24-28(2)10-13/h3-10,12,18H,11H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyKPAKQPANQHIDII-GFCCVEGCSA-N
XLogP4.09
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 155126886) is N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is C[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F.
What is the InChIKey of N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is KPAKQPANQHIDII-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-12(15-7-14(21)3-4-17(15)30-11-18(22)23)26-19-5-6-29-20(27-19)16(9-25-29)13-8-24-28(2)10-13/h3-10,12,18H,11H2,1-2H3,(H,26,27)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 416.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155126886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).